MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01445345

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2cc(ccc2)C)C)cc1

InChI:

InChI=1/C17H16ClNO3/c1-11-4-3-5-13(10-11)17(21)22-12(2)16(20)19-15-8-6-14(18)7-9-15/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8093 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.29846	SlogP: 3.83242	Reactive groups: 0

Topological Properties
Globularity: 0.0334226	Sterimol/B1: 2.43221	Sterimol/B2: 4.23749	Sterimol/B3: 4.33517
Sterimol/B4: 4.56582	Sterimol/L: 18.7412

Surface and Volume Properties
Accessible surface: 577.373	Positive charged surface: 293.745	Negative charged surface: 283.628	Volume: 295.125
Hydrophobic surface: 490.594	Hydrophilic surface: 86.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.